1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one

C61H62Cl2N4O6Se2 — CID 167689133

IUPAC1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one
SMILESCc1ccc2c(O)cc3c(c2c1)[C@H](CCl)CN3C(=O)c1cc2cc(CC(=O)CCN(C)C)ccc2[se]1.Cc1ccc2c(O)cc3c(c2c1)[C@H](CCl)CN3C(=O)c1cc2cc(CC(=O)CCN3CCCCC3)ccc2[se]1
InChIInChI=1S/C32H33ClN2O3Se.C29H29ClN2O3Se/c1-20-5-7-25-26(13-20)31-23(18-33)19-35(27(31)17-28(25)37)32(38)30-16-22-14-21(6-8-29(22)39-30)15-24(36)9-12-34-10-3-2-4-11-34;1-17-4-6-22-23(10-17)28-20(15-30)16-32(24(28)14-25(22)34)29(35)27-13-19-11-18(5-7-26(19)36-27)12-21(33)8-9-31(2)3/h5-8,13-14,16-17,23,37H,2-4,9-12,15,18-19H2,1H3;4-7,10-11,13-14,20,34H,8-9,12,15-16H2,1-3H3/t23-;20-/m11/s1
InChIKeyWQXATVUBMYDPJB-DAGFEUIFSA-N
MW1176.01 g/mol
LogP11.14
Rot. Bonds14

About 1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one

1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one (PubChem CID 167689133) has the molecular formula C61H62Cl2N4O6Se2 and a molecular weight of 1176.01 g/mol. Its IUPAC name is 1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one.

Molecular Properties

Compound Name1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one
PubChem CID167689133
Molecular FormulaC61H62Cl2N4O6Se2
Molecular Weight1176.01 g/mol
Exact Mass1176.24
IUPAC Name1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one
SMILESCc1ccc2c(O)cc3c(c2c1)[C@H](CCl)CN3C(=O)c1cc2cc(CC(=O)CCN(C)C)ccc2[se]1.Cc1ccc2c(O)cc3c(c2c1)[C@H](CCl)CN3C(=O)c1cc2cc(CC(=O)CCN3CCCCC3)ccc2[se]1
InChIInChI=1S/C32H33ClN2O3Se.C29H29ClN2O3Se/c1-20-5-7-25-26(13-20)31-23(18-33)19-35(27(31)17-28(25)37)32(38)30-16-22-14-21(6-8-29(22)39-30)15-24(36)9-12-34-10-3-2-4-11-34;1-17-4-6-22-23(10-17)28-20(15-30)16-32(24(28)14-25(22)34)29(35)27-13-19-11-18(5-7-26(19)36-27)12-21(33)8-9-31(2)3/h5-8,13-14,16-17,23,37H,2-4,9-12,15,18-19H2,1H3;4-7,10-11,13-14,20,34H,8-9,12,15-16H2,1-3H3/t23-;20-/m11/s1
InChIKeyWQXATVUBMYDPJB-DAGFEUIFSA-N
XLogP11.14
TPSA121.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001176.01
LogP ≤ 511.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one?
The IUPAC name of 1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one (CID 167689133) is 1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one.
What is the SMILES notation for 1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one?
The canonical SMILES for 1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one is Cc1ccc2c(O)cc3c(c2c1)[C@H](CCl)CN3C(=O)c1cc2cc(CC(=O)CCN(C)C)ccc2[se]1.Cc1ccc2c(O)cc3c(c2c1)[C@H](CCl)CN3C(=O)c1cc2cc(CC(=O)CCN3CCCCC3)ccc2[se]1.
What is the InChIKey of 1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one?
The InChIKey is WQXATVUBMYDPJB-DAGFEUIFSA-N. The full InChI is InChI=1S/C32H33ClN2O3Se.C29H29ClN2O3Se/c1-20-5-7-25-26(13-20)31-23(18-33)19-35(27(31)17-28(25)37)32(38)30-16-22-14-21(6-8-29(22)39-30)15-24(36)9-12-34-10-3-2-4-11-34;1-17-4-6-22-23(10-17)28-20(15-30)16-32(24(28)14-25(22)34)29(35)27-13-19-11-18(5-7-26(19)36-27)12-21(33)8-9-31(2)3/h5-8,13-14,16-17,23,37H,2-4,9-12,15,18-19H2,1H3;4-7,10-11,13-14,20,34H,8-9,12,15-16H2,1-3H3/t23-;20-/m11/s1.
What are the key properties of 1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one?
1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one has a molecular weight of 1176.01 g/mol, XLogP of 11.14, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-(dimethylamino)butan-2-one;1-[2-[(1S)-1-(chloromethyl)-5-hydroxy-8-methyl-1,2-dihydrobenzo[e]indole-3-carbonyl]-1-benzoselenophen-5-yl]-4-piperidin-1-ylbutan-2-one is sourced from PubChem (CID 167689133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).